(Q82853699)

English

4-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl beta-L-glucopyranosiduronic acid

group of stereoisomers with the chemical formula C₂₁H₂₀O₁₁

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

448.1005614599999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₀O₁₁

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based on heuristic

inferred from SMILES

canonical SMILES

O=C1CC(c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2)Oc2cc(O)cc(O)c21

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

O=C1CC(c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)Oc2cc(O)cc(O)c21

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m1/s1

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InChIKey

DFIUUCDSSKATFP-TXBPIPTMSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID40808906

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(Q82853699)

4-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl beta-L-glucopyranosiduronic acid

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